2-(3-chloropropyl)-1,3-dioxolane

• ChemBase ID: 152113
• Molecular Formular: C6H11ClO2
• Molecular Mass: 150.60334
• Monoisotopic Mass: 150.04475727
• SMILES: C1COC(O1)CCCCl
• Canonical SMILES: ClCCCC1OCCO1
• InChI: InChI=1S/C6H11ClO2/c7-3-1-2-6-8-4-5-9-6/h6H,1-5H2
• InChIKey: ZBPUNVFDQXYNDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloropropyl)-1,3-dioxolane
• IUPAC Traditional name: 2-(3-chloropropyl)-1,3-dioxolane
• Synonyms: 4-Chlorobutyraldehyde ethylene acetal; 2-(3-Chloropropyl)-1,3-dioxolane; 2-(3-Chloropropyl)-1,3-dioxolane; 4-氯丁醛乙烯基乙缩醛; 2-(3-氯丙基)-1,3-二噁戊环

Database IDs

• CAS Number: 16686-11-6
• MDL Number: MFCD00043135
• Beilstein Number: 1236588
• PubChem SID: 24855875; 162246258
• PubChem CID: 552072

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2450378
• LogD (pH = 7.4): 1.2450378
• Log P: 1.2450378
• Molar Refractivity: 35.7883 cm^3
• Polarizability: 14.328848 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93-94 °C/12 mmHg(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 1.142 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.453

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 97%
• Empirical Formula (Hill Notation): C6H11ClO2

DETAILS

Sigma Aldrich - 26235

Other Notes
Masked γ-chlorobutyraldehyde, useful for the introduction of the 3-(1,3-dioxolan-2-yl)propyl moiety1,2,3; Preparation and use of the corresponding phosphonate4
Packaging
5, 25 mL in glass bottle